{"id":"W2018547691","doi":"10.1021/jp053522f","title":"Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method","year":2005,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":242,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Solvation; Relativistic quantum chemistry; Coupled cluster; Implicit solvation; Density functional theory; Chemistry; Scalar (mathematics); Cluster (spacecraft); Physics; Atomic physics; Computational chemistry; Molecule; Molecular physics; Quantum mechanics; Geometry; Mathematics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003109471,0.0002721819,0.0007819141,0.00001487097,0.0002886998,0.00001077508,0.0001611443,0.00002849908,0.000008312716],"category_scores_gemma":[0.0001079127,0.0001836133,0.0002513123,0.0001263299,0.0004255134,0.0001070743,0.0002508257,0.0004859101,7.545302e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008991525,"about_ca_system_score_gemma":0.00002839944,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009923384,"about_ca_topic_score_gemma":3.296981e-7,"domain_scores_codex":[0.9987556,0.00008136704,0.0004292104,0.0001845889,0.0003209021,0.0002283531],"domain_scores_gemma":[0.9968777,0.001673738,0.0007607333,0.0001717139,0.0004308695,0.0000852561],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002984392,0.0003561396,0.0003084934,0.0001013361,0.001563772,0.000001952511,0.0008857818,0.02052119,0.9737939,0.0003175167,0.00007576525,0.001775772],"study_design_scores_gemma":[0.001446626,0.0001212031,0.001727449,0.0002646661,0.001231642,0.00003448832,0.001858528,0.004753404,0.8518335,0.1364094,0.00002195869,0.0002971965],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9620185,0.0002639895,0.03723446,0.00009240732,0.0000230529,0.0001454785,0.00001762929,0.000007501066,0.0001969827],"genre_scores_gemma":[0.9965532,0.00000716258,0.0022915,0.00001403086,0.001068254,0.000004374947,0.000002341393,0.00001848209,0.00004058725],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1360919,"threshold_uncertainty_score":0.7487532,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.07358790475834788,"score_gpt":0.3395091173507176,"score_spread":0.2659212125923697,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}